Publications

Infrared and Raman spectroscopy of α-ZrW2O8: A comprehensive density functional perturbation theory and experimental study

Weck, Philippe F.; Gordon, Margaret E.; Greathouse, Jeffery A.; Bryan, Charles R.; Meserole, Stephen M.; Rodriguez, Mark A.; Payne, Clay P.; Kim, Eunja

Cubic zirconium tungstate (α-ZrW2O8), a well-known negative thermal expansion material, has been investigated within the framework of density functional perturbation theory (DFPT), combined with experimental characterization to assess and validate computational results. Using combined Fourier transform infrared measurements and DFPT calculations, new and extensive assignments were made for the far-infrared (<400 cm−1) spectrum of α-ZrW2O8. A systematic comparison of DFPT-simulated infrared, Raman, and phonon density-of-state spectra with Fourier transform far-/mid-infrared and Raman data collected in this study, as well as with available inelastic neutron scattering measurements, shows the superior accuracy of the PBEsol exchange-correlation functional over standard PBE calculations for studying the spectroscopic properties of this material.